cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H24Cl2N2O3 — CID 3122667

About cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3122667) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 3122667
• Molecular Formula: C20H24Cl2N2O3
• Molecular Weight: 411.33 g/mol
• Exact Mass: 410.12
• IUPAC Name: cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCCCC2)C(c2ccc(Cl)cc2Cl)NC(=O)N1
• InChI: InChI=1S/C20H24Cl2N2O3/c1-12-17(19(25)27-14-7-5-3-2-4-6-8-14)18(24-20(26)23-12)15-10-9-13(21)11-16(15)22/h9-11,14,18H,2-8H2,1H3,(H2,23,24,26)
• InChIKey: QYKCFJREEHPXAM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.33
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3122667) is cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)C(c2ccc(Cl)cc2Cl)NC(=O)N1.

What is the InChIKey of cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is QYKCFJREEHPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-12-17(19(25)27-14-7-5-3-2-4-6-8-14)18(24-20(26)23-12)15-10-9-13(21)11-16(15)22/h9-11,14,18H,2-8H2,1H3,(H2,23,24,26).

What are the key properties of cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3122667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).